Water → 2-(3-{6-[(Benzo[b]thiophen-2-ylmethyl)-amino]-2-methyl-pyrimidin-4-yl}-phenyl)-2-methyl-propionic acid

HRID 2316141

Reaction equation

HRID 2316141 reaction equation
[C:20](=[O:21])([OH:22])[C:23]([CH3:24])([CH3:25])[c:26]1[cH:27][c:28]([B:32]([OH:33])[OH:34])[cH:29][cH:30][cH:31]1.[C:35](=[O:36])([O-:37])[O-:38].[CH3:41][O:42][CH2:43][CH2:44][O:45][CH3:46].[Cs+:39].[Cs+:40].[OH2:47].[cH:48]1[cH:49][cH:50][c:51]([P:52]([Pd:53]([P:54]([c:55]2[cH:56][cH:57][cH:58][cH:59][cH:60]2)([c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)[c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)([P:73]([c:74]2[cH:75][cH:76][cH:77][cH:78][cH:79]2)([c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)[c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)[P:92]([c:93]2[cH:94][cH:95][cH:96][cH:97][cH:98]2)([c:99]2[cH:100][cH:101][cH:102][cH:103][cH:104]2)[c:105]2[cH:106][cH:107][cH:108][cH:109][cH:110]2)([c:111]2[cH:112][cH:113][cH:114][cH:115][cH:116]2)[c:117]2[cH:118][cH:119][cH:120][cH:121][cH:122]2)[cH:123][cH:124]1.[s:1]1[c:2]2[c:3]([cH:4][c:5]1[CH2:6][NH:7][c:8]1[n:9][c:10]([CH3:15])[n:11][c:12]([Cl:14])[cH:13]1)[cH:16][cH:17][cH:18][cH:19]2>>[s:1]1[c:2]2[c:3]([cH:4][c:5]1[CH2:6][NH:7][c:8]1[n:9][c:10]([CH3:15])[n:11][c:12](-[c:28]3[cH:27][c:26]([C:23]([C:20](=[O:21])[OH:22])([CH3:24])[CH3:25])[cH:31][cH:30][cH:29]3)[cH:13]1)[cH:16][cH:17][cH:18][cH:19]2

Participants

8

Reactant 7

HCID 962WaterHCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 442489972-(3-Boronophenyl)-2-methylpropanoic acidHCID 86615705Benzo[b]thiophen-2-ylmethyl-(6-chloro-2-methyl-pyrimidin-4-yl)-amineHCID 178420554HCID 178420554, compound

Product 1

HCID 690687312-(3-{6-[(Benzo[b]thiophen-2-ylmethyl)-amino]-2-methyl-pyrimidin-4-yl}-phenyl)-2-methyl-propionic acid

Sources & evidence

ORD record
ord-dc1603fc9b8a46da870332b6f35e7b5b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Linked notes

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